S-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate

C13H15FO2S — CID 170479991

IUPACS-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(F)c(CO)c1
InChIInChI=1S/C13H15FO2S/c1-10(16)17-7-3-2-4-11-5-6-13(14)12(8-11)9-15/h2,4-6,8,15H,3,7,9H2,1H3
InChIKeyYHNISESOLDTTRL-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.00
Rot. Bonds5

About S-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate

S-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate (PubChem CID 170479991) has the molecular formula C13H15FO2S and a molecular weight of 254.33 g/mol. Its IUPAC name is S-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
PubChem CID170479991
Molecular FormulaC13H15FO2S
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC NameS-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(F)c(CO)c1
InChIInChI=1S/C13H15FO2S/c1-10(16)17-7-3-2-4-11-5-6-13(14)12(8-11)9-15/h2,4-6,8,15H,3,7,9H2,1H3
InChIKeyYHNISESOLDTTRL-UHFFFAOYSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170480198
S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate
CID 170480030
2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid
CID 170480631
S-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480609
S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479705
[5-(4-bromobut-1-enyl)-2-fluorophenyl]methanol
CID 170497332
2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid
CID 170477059
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387
2-[2-fluoro-5-(3-hydroxyprop-1-enyl)phenyl]acetic acid
CID 169453752
2-[2-fluoro-5-[(E)-pent-1-enyl]phenyl]acetic acid
CID 78325099
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216
S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate
CID 170480043

Frequently Asked Questions

What is the IUPAC name of S-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate?
The IUPAC name of S-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate (CID 170479991) is S-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc(F)c(CO)c1.
What is the InChIKey of S-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate?
The InChIKey is YHNISESOLDTTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2S/c1-10(16)17-7-3-2-4-11-5-6-13(14)12(8-11)9-15/h2,4-6,8,15H,3,7,9H2,1H3.
What are the key properties of S-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate?
S-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate has a molecular weight of 254.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate is sourced from PubChem (CID 170479991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).